[1-(1,3-dithian-2-yl)-4,4,4-tris(methylsulfanyl)butan-2-yl]oxy-trimethylsilane

C14H30OS5Si — CID 101496566

IUPAC[1-(1,3-dithian-2-yl)-4,4,4-tris(methylsulfanyl)butan-2-yl]oxy-trimethylsilane
SMILESCSC(CC(CC1SCCCS1)O[Si](C)(C)C)(SC)SC
InChIInChI=1S/C14H30OS5Si/c1-16-14(17-2,18-3)11-12(15-21(4,5)6)10-13-19-8-7-9-20-13/h12-13H,7-11H2,1-6H3
InChIKeyIJYVOJLDNFPNFT-UHFFFAOYSA-N
MW402.81 g/mol
LogP5.93
Rot. Bonds9

About [1-(1,3-dithian-2-yl)-4,4,4-tris(methylsulfanyl)butan-2-yl]oxy-trimethylsilane

[1-(1,3-dithian-2-yl)-4,4,4-tris(methylsulfanyl)butan-2-yl]oxy-trimethylsilane (PubChem CID 101496566) has the molecular formula C14H30OS5Si and a molecular weight of 402.81 g/mol. Its IUPAC name is [1-(1,3-dithian-2-yl)-4,4,4-tris(methylsulfanyl)butan-2-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[1-(1,3-dithian-2-yl)-4,4,4-tris(methylsulfanyl)butan-2-yl]oxy-trimethylsilane
PubChem CID101496566
Molecular FormulaC14H30OS5Si
Molecular Weight402.81 g/mol
Exact Mass402.07
IUPAC Name[1-(1,3-dithian-2-yl)-4,4,4-tris(methylsulfanyl)butan-2-yl]oxy-trimethylsilane
SMILESCSC(CC(CC1SCCCS1)O[Si](C)(C)C)(SC)SC
InChIInChI=1S/C14H30OS5Si/c1-16-14(17-2,18-3)11-12(15-21(4,5)6)10-13-19-8-7-9-20-13/h12-13H,7-11H2,1-6H3
InChIKeyIJYVOJLDNFPNFT-UHFFFAOYSA-N
XLogP5.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.81
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(1,3-dithian-2-yl)-4,4,4-tris(methylsulfanyl)butan-2-yl]oxy-trimethylsilane?
The IUPAC name of [1-(1,3-dithian-2-yl)-4,4,4-tris(methylsulfanyl)butan-2-yl]oxy-trimethylsilane (CID 101496566) is [1-(1,3-dithian-2-yl)-4,4,4-tris(methylsulfanyl)butan-2-yl]oxy-trimethylsilane.
What is the SMILES notation for [1-(1,3-dithian-2-yl)-4,4,4-tris(methylsulfanyl)butan-2-yl]oxy-trimethylsilane?
The canonical SMILES for [1-(1,3-dithian-2-yl)-4,4,4-tris(methylsulfanyl)butan-2-yl]oxy-trimethylsilane is CSC(CC(CC1SCCCS1)O[Si](C)(C)C)(SC)SC.
What is the InChIKey of [1-(1,3-dithian-2-yl)-4,4,4-tris(methylsulfanyl)butan-2-yl]oxy-trimethylsilane?
The InChIKey is IJYVOJLDNFPNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30OS5Si/c1-16-14(17-2,18-3)11-12(15-21(4,5)6)10-13-19-8-7-9-20-13/h12-13H,7-11H2,1-6H3.
What are the key properties of [1-(1,3-dithian-2-yl)-4,4,4-tris(methylsulfanyl)butan-2-yl]oxy-trimethylsilane?
[1-(1,3-dithian-2-yl)-4,4,4-tris(methylsulfanyl)butan-2-yl]oxy-trimethylsilane has a molecular weight of 402.81 g/mol, XLogP of 5.93, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-dithian-2-yl)-4,4,4-tris(methylsulfanyl)butan-2-yl]oxy-trimethylsilane is sourced from PubChem (CID 101496566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).